First-principles theory of orbital magnetization
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Ceresoli-2010-First-principles theory of orbital magnetization.pdf
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Author(s)
Ceresoli, Davide
Gerstmann, Uwe
Seitsonen, Ari P.
Mauri, Francesco
Date Issued
February 2010
Journal
Physical Review B
Publisher
American Physical Society
Citation
Ceresoli, Davide et al. “First-principles theory of orbital magnetization.” Physical Review B 81.6 (2010): 060409. © 2010 The American Physical Society
Version
Final published version
Abstract
Within density-functional theory we compute the orbital magnetization for periodic systems evaluating a recently discovered Berry-phase formula. For the ferromagnetic metals Fe, Co, and Ni we explicitly calculate the contribution of the interstitial regions neglected so far in literature. We also use the orbital magnetization to compute the electron paramagnetic resonance g tensor in paramagnetic systems. Here the method can also be applied in cases where linear-response theory fails, e.g., radicals and defects with an orbital-degenerate ground state or those containing heavy atoms.
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
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Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
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DOI of Published Version
https://doi.org/10.1103/PhysRevB.81.060409
